Effects of Sr-doping on the electronic and spin-state properties of infinite-layer nickelates

Abstract

The recent discovery of high-T${}_c$ superconductivity (HTS) in Sr-doped NdNiO${}_2$ has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu${}^{2+}$: d${}^9$] are antiferromagnetic charge-transfer insulators with the involvement of a single d${}_{x^2-y^2}$ band around the Fermi level and strong $p-d$ hybridization. In contrast, isoelectronic NdNiO${}_2$ [Ni${}^{+}$: d${}^9$] is metallic with a d${}_{x^2-y^2}$ band self-doped by Nd-d states. Using first-principles calculations, we study the effect of Sr-doping in the electronic and magnetic properties of infinite-layer nickelates as well as the nature of the holes. We find that hole doping tends to make the material more cuprate-like as it minimizes the self-doping effect, it enhances the $p-d$ hybridization, and it produces low-spin (S=0, non-magnetic) Ni${}^{2+}$ dopants in analogy with the S=0 Zhang-Rice singlets that appear in cuprates.

arXiv comment7 pages, 7 figures

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Cited by in corpus (25)

• Orbital and Spin Character of Doped Carriers in Infinite-Layer Nickelates
• Superconductivity in nickel based 112 systems
• Nickelate superconductors: an ongoing dialog between theory and experiments
• Preparation of superconducting thin films of infinite-layer nickelate Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$
• Electronic structure and magnetic tendencies of trilayer La${}_4$Ni${}_3$O${}_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
• Cavity magnon-polaritons in cuprate parent compounds
• Doping dependence of electronic structure of infinite-layer NdNiO2
• Physical properties revealed by transport measurements on superconducting Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$ thin films
• Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Negligible oxygen vacancies, low critical current density, electric-field modulation, in-plane anisotropic and high-field transport of a superconducting Nd0.8Sr0.2NiO2/SrTiO3 heterostructure
• Correlated electronic structure of a quintuple-layer nickelate
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Synthesis and Properties of La${}_{1-x}$Sr${}_x$NiO${}_3$ and La${}_{1-x}$Sr${}_x$NiO${}_2$
• Antiferromagnetic fluctuations and a dominant $d_{xy}$-wave pairing symmetry in nickelate-based superconductors
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Two-orbital model for possible superconductivity pairing mechanism in nickelates
• Two Distinct Charge Orders in Infinite-layer PrNiO2+δ revealed by Resonant X-ray Diffraction
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands
• Giant orbital polarization of Ni${}^{2+}$ in square planar environment
• Fractional Fermi liquid in a generalized $t-J$ model
• Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$
• Superconducting phase diagram of multi-layer square-planar nickelates